(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide

C23H26BrN3O4S — CID 92714921

IUPAC(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccc(Br)c4)C3)ccc21
InChIInChI=1S/C23H26BrN3O4S/c1-16(28)27-12-4-5-17-13-21(9-10-22(17)27)32(30,31)26-11-3-6-18(15-26)23(29)25-20-8-2-7-19(24)14-20/h2,7-10,13-14,18H,3-6,11-12,15H2,1H3,(H,25,29)/t18-/m0/s1
InChIKeyCTBPGAXJPQYFSZ-SFHVURJKSA-N
MW520.45 g/mol
LogP3.79
Rot. Bonds4

About (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide

(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide (PubChem CID 92714921) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide
PubChem CID92714921
Molecular FormulaC23H26BrN3O4S
Molecular Weight520.45 g/mol
Exact Mass519.08
IUPAC Name(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccc(Br)c4)C3)ccc21
InChIInChI=1S/C23H26BrN3O4S/c1-16(28)27-12-4-5-17-13-21(9-10-22(17)27)32(30,31)26-11-3-6-18(15-26)23(29)25-20-8-2-7-19(24)14-20/h2,7-10,13-14,18H,3-6,11-12,15H2,1H3,(H,25,29)/t18-/m0/s1
InChIKeyCTBPGAXJPQYFSZ-SFHVURJKSA-N
XLogP3.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 92714866
N-(3-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863431
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 22583508
(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide
CID 92714855
N-(3-bromophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862481
(3S)-N-(3-bromophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302430
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 22583517
(3R)-N-(3-bromophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447080
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 22583528
N-[3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindole-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 55667826
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 46361677
N-(1-acetyl-2,3-dihydroindol-5-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43015826

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide (CID 92714921) is (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide is CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccc(Br)c4)C3)ccc21.
What is the InChIKey of (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide?
The InChIKey is CTBPGAXJPQYFSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-16(28)27-12-4-5-17-13-21(9-10-22(17)27)32(30,31)26-11-3-6-18(15-26)23(29)25-20-8-2-7-19(24)14-20/h2,7-10,13-14,18H,3-6,11-12,15H2,1H3,(H,25,29)/t18-/m0/s1.
What are the key properties of (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide?
(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide has a molecular weight of 520.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92714921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).